4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C25H23BrClN3O5 — CID 126382945

IUPAC4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C25H23BrClN3O5/c1-3-34-22-13-16(14-28-30-25(32)17-8-10-18(26)11-9-17)12-19(27)24(22)35-15-23(31)29-20-6-4-5-7-21(20)33-2/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyOSUBGIQNMQERDA-CCVNUDIWSA-N
MW560.83 g/mol
LogP5.29
Rot. Bonds10

About 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126382945) has the molecular formula C25H23BrClN3O5 and a molecular weight of 560.83 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126382945
Molecular FormulaC25H23BrClN3O5
Molecular Weight560.83 g/mol
Exact Mass559.05
IUPAC Name4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C25H23BrClN3O5/c1-3-34-22-13-16(14-28-30-25(32)17-8-10-18(26)11-9-17)12-19(27)24(22)35-15-23(31)29-20-6-4-5-7-21(20)33-2/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyOSUBGIQNMQERDA-CCVNUDIWSA-N
XLogP5.29
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126274135
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260622
4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272951
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126273147
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841
N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126382340
4-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126381506
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126271574
4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260102
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126382214

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126382945) is 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1OC.
What is the InChIKey of 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is OSUBGIQNMQERDA-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23BrClN3O5/c1-3-34-22-13-16(14-28-30-25(32)17-8-10-18(26)11-9-17)12-19(27)24(22)35-15-23(31)29-20-6-4-5-7-21(20)33-2/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+.
What are the key properties of 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 560.83 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126382945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).